[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C30H31N3O6S — CID 23882053

About [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 23882053) has the molecular formula C30H31N3O6S and a molecular weight of 561.66 g/mol. Its IUPAC name is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

• Compound Name: [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• PubChem CID: 23882053
• Molecular Formula: C30H31N3O6S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.19
• IUPAC Name: [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(=O)N2c3ccccc3CC2C)cc1
• InChI: InChI=1S/C30H31N3O6S/c1-20-17-23-8-4-6-10-27(23)33(20)29(35)19-39-30(36)18-28-26-9-5-3-7-22(26)15-16-32(28)40(37,38)25-13-11-24(12-14-25)31-21(2)34/h3-14,20,28H,15-19H2,1-2H3,(H,31,34)
• InChIKey: HEHJSJBQWFJKHW-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 113.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The IUPAC name of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 23882053) is [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

What is the SMILES notation for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The canonical SMILES for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2CC(=O)OCC(=O)N2c3ccccc3CC2C)cc1.

What is the InChIKey of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

The InChIKey is HEHJSJBQWFJKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6S/c1-20-17-23-8-4-6-10-27(23)33(20)29(35)19-39-30(36)18-28-26-9-5-3-7-22(26)15-16-32(28)40(37,38)25-13-11-24(12-14-25)31-21(2)34/h3-14,20,28H,15-19H2,1-2H3,(H,31,34).

What are the key properties of [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?

[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 561.66 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[2-(4-acetamidophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 23882053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).